5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C18H10Br3N3O2 — CID 135563380

IUPAC5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccc(Br)cc12)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C18H10Br3N3O2/c19-11-1-2-15-13(5-11)10(7-22-15)8-23-24-18(25)16-4-9-3-12(20)6-14(21)17(9)26-16/h1-8,22H,(H,24,25)/b23-8-
InChIKeyPTQGMHGAZVRBLH-NYAPKIOYSA-N
MW540.01 g/mol
LogP5.97
Rot. Bonds3

About 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 135563380) has the molecular formula C18H10Br3N3O2 and a molecular weight of 540.01 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID135563380
Molecular FormulaC18H10Br3N3O2
Molecular Weight540.01 g/mol
Exact Mass536.83
IUPAC Name5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1c[nH]c2ccc(Br)cc12)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C18H10Br3N3O2/c19-11-1-2-15-13(5-11)10(7-22-15)8-23-24-18(25)16-4-9-3-12(20)6-14(21)17(9)26-16/h1-8,22H,(H,24,25)/b23-8-
InChIKeyPTQGMHGAZVRBLH-NYAPKIOYSA-N
XLogP5.97
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563355
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-chlorobenzamide
CID 136773544
5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376233
5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375573
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135755129

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 135563380) is 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1c[nH]c2ccc(Br)cc12)c1cc2cc(Br)cc(Br)c2o1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is PTQGMHGAZVRBLH-NYAPKIOYSA-N. The full InChI is InChI=1S/C18H10Br3N3O2/c19-11-1-2-15-13(5-11)10(7-22-15)8-23-24-18(25)16-4-9-3-12(20)6-14(21)17(9)26-16/h1-8,22H,(H,24,25)/b23-8-.
What are the key properties of 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135563380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).